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Theoretical methods for the study of quantum dynamics

Jonathan E. Chen

Published May 19, 2010• 0 citations
OpenAlex

Abstract

Several theoretical methods for the computation of quantum dynamical quantities are formulated, implemented, and applied, in the overall context of overcoming the exponential scaling property of quantum mechanics. The convergence of the approximate forward-backward semiclassical dynamics (FBSD) method has been accelerated by working with only the imaginary part of the real-time position and momentum time correlation functions. Simple manipulations allow the computationally favorable limit of a single factorization (“bead”) of the Boltzmann operator to yield greatly improved results. Numerical examples for a one-dimensional anharmonic oscillator and Lennard-Jones fluids are presented. Bohm's trajectory formulation of quantum mechanics is an exact mapping of the time-dependent Schrödinger equation onto classical fluid dynamics, plus one extra term responsible for all non-classical effects, the dreaded quantum potential. A computational procedure has been introduced to stably solve Bohm's hydrodynamic equations of motion in the forward-backward quantum dynamics (FBQD) formulation of time correlation functions, and applied to one-dimensional bound systems at zero and low temperature. A key step in the formulation of this procedure was the use of Hamilton's law of varying action, a generalization of Hamilton's principle of stationary action applicable to initial-value problems. This has resulted in the first reported synthetic computation of non-stationary quantum trajectories for a fully anharmonic oscillator. Success in one dimension has laid the groundwork for future extension to a rigorous quantum-classical scheme, which is briefly discussed. Other unpublished methods for obtaining time correlation functions and propagators in quantum dynamics are also discussed.

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Several theoretical methods for the computation of quantum dynamical quantities are formulated, implemented, and applied, in the overall context of overcoming the exponential scaling property of quantum mechanics. The convergence of the approximate forward-backward semiclassical dynamics (FBSD) method has been accelerated by working with only the imaginary part of the real-time position and momentum time correlation functions. Simple manipulations allow the computationally favorable limit of a single factorization (“bead”) of the Boltzmann operator to yield greatly improved results. Numerical examples for a one-dimensional anharmonic oscillator and Lennard-Jones fluids are presented. Bohm's trajectory formulation of quantum mechanics is an exact mapping of the time-dependent Schrödinger equation onto classical fluid dynamics, plus one extra term responsible for all non-classical effects, the dreaded quantum potential. A computational procedure has been introduced to stably solve Bohm's hydrodynamic equations of motion in the forward-backward quantum dynamics (FBQD) formulation of time correlation functions, and applied to one-dimensional bound systems at zero and low temperature. A key step in the formulation of this procedure was the use of Hamilton's law of varying action, a generalization of Hamilton's principle of stationary action applicable to initial-value problems. This has resulted in the first reported synthetic computation of non-stationary quantum trajectories for a fully anharmonic oscillator. Success in one dimension has laid the groundwork for future extension to a rigorous quantum-classical scheme, which is briefly discussed. Other unpublished methods for obtaining time correlation functions and propagators in quantum dynamics are also discussed.
We introduce a stable numerical procedure for solving Bohm's equations of motion to compute quantum trajectories in the forward-backward quantum dynamics (FBQD) formulation of zero-temperature time correlation functions. Rather than integrating the differential equations forward in time, our method is based on a series expansion of the quantum trajectory, exploiting Hamilton's law of varying action to determine the expansion coefficients. Because in FBQD the quantum trajectories generally are smooth and the quantum potential is well behaved, our method allows accurate determination of time correlation functions in strongly anharmonic bound systems over several oscillation periods.
Bohmian mechanics, developed by Bohm in 1952, provides an alternative interpretation to nonrelativistic quantum mechanics [1-3]. In the hydrodynamic formulation of quantum mechanics, the continuity equation and the quantum Hamilton-Jacobi equation (QHJE) are obtained by substituting the wave function expressed in terms of the real amplitude and the real action function into the time-dependent Schrödinger equation. Bohm’s analytical approach has been used to compute and interpret realvalued quantum trajectories from a precomputed wave function for a diverse range of physical processes [3-8]. In the synthetic approach, the quantum trajectory method has been developed as a computational tool to generate the wave function by evolving ensembles of real-valued quantum trajectories through the integration of the hydrodynamic equations on the fly [9]. Remarkable progress has been made in the use of T&F Cat # K11224, Chapter 18, Page 284, 15-9-2010 real-valued quantum trajectories for solving a wide range of quantum mechanical problems [10].
Bohmian mechanics is an alternative formulation of quantum mechanics that incorporates the familiar and intuitive picture of particles moving along trajectories and yet predicts the same results as the more widely accepted Copenhagen interpretation. In recent years there has been renewed interest in this Bohmian view, in part for the novel approach that it suggests to certain problems, such as decay processes, both from a theoretical and computational stand point. In this thesis we focus on using the concepts introduced by the Bohmian framework as a practical computational tool. I evaluate a number of implementations of the Bohmian method, get a sense of their strengths and weaknesses and attempt to overcome some stability issues that arise. For problems in one-dimension (lD), accurate solutions of the time-dependent Schrodinger equation produce a wave function from which Bohmian trajectories can be computed by integrating along flux lines. For direct integration of the quantum Hamilton-Jacobi equations, the main problems that arise are related to evauating the quantum potential (QP), especially in regions of low probability density. Sufficient accuracy is required to avoid unphysical trajectory crossings. A number of interpolation schemes were investigated, and smoothed splines with special treatment of edge effects gave the best results. For problems in 2D the alternating direction implicit (ADI) method was employed to produce the wave function. Ways of dealing with unphysical reflections from the boundaries of a finite size domain were studied. The use of cellular automata, especially the lattice-Boltzmann method (LBM) were also considered. Here Bohm trajectories would be propagated by following a small set of rules. The main problem identified is that, unless a scheme can be found in which the quantum potential is self-generating from an equation of continuity, the overhead of computing the QP at each time step, is prohibitive.
The quantum hydrodynamic approach is based on the de Broglie-Bohm formulation of quantum mechanics. The resulting fluid-like equations of motion describe the flow of probability and an accurate solution to these equations is equivalent to solving the time-dependent Schroedinger equation. Furthermore, the hydrodynamic approach provides new insight into the mechanisms as well as an alternative computational approach for treating tunneling phenomena. New concepts include well-defined 'quantum trajectories', 'quantum potential', and 'quantum force' all of which have classical analogues. The quantum potential and its associated force give rise to all quantum mechanical effects such as zero point energy, tunneling, and interference. A new numerical approach called the Iterative Finite Difference Method (IFDM) will be discussed. The IFDM is used to solve the set of non-linear coupled hydrodynamic equations. It is 2nd-order accurate in both space and time and exhibits exponential convergence with respect to the iteration count. The stability and computational efficiency of the IFDM is significantly improved by using a 'smart' Eulerian grid which has the same computational advantages as a Lagrangian or Arbitrary Lagrangian Eulerian (ALE) grid. The IFDM is also capable of treating anharmonic potentials. Example calculations using the IFDM will be presented which include: a one-dimensional Gaussian wave packet tunneling through an Eckart barrier, a one-dimensional bound-state Morse oscillator, and a two-dimensional (2D) model collinear reaction using an anharmonic potential energy surface. Approximate treatments of the quantum hydrodynamic equations will also be discussed which could allow scaling of the calculations to hundreds of degrees of freedom which is important for treating tunneling phenomena in condensed phase systems.
In recent years trajectory based methodologies have become increasingly popular for evaluating the time evolution of quantum systems. A revival of the de Broglie Bohm interpretation of quantum mechanics has spawned several such techniques for examining quantum dynamics from a hydrodynamic perspective. Using techniques similar to those found in computational fluid dynamics one can construct the wavefunction of a quantum system at any time from the trajectories of a discrete ensemble of hydrodynamic fluid elements (Bohm particles) which evolve according to non-classical equations of motion. Until very recently these schemes have been limited to closed systems. In this paper we present our methodology for including the effects of a thermal environment into the hydrodynamic formulation of quantum dynamics. We derive hydrodynamic equations of motion from the Caldeira-Leggett master equation for the reduced density matrix and give a brief overview of our computational scheme which incorporates an adaptive Lagrangian mesh. Our applications focus upon the dissipative dynamics of open unbounded quantum systems. Using both the Wigner phase space representation and the linear entropy we probe the breakdown of the Markov approximation of the bath dynamics at low temperatures. We suggest a criteria for rationalizing the validity of the Markov approximation in open unbound systems and discuss decoherence, energy relaxation, and quantum/classical correspondence in the context of the Bohmian paths.
In recent years trajectory based methodologies have become increasingly popular for evaluating the time evolution of quantum systems. A revival of the de Broglie--Bohm interpretation of quantum mechanics has spawned several such techniques for examining quantum dynamics from a hydrodynamic perspective. Using techniques similar to those found in computational fluid dynamics one can construct the wave function of a quantum system at any time from the trajectories of a discrete ensemble of hydrodynamic fluid elements (Bohm particles) which evolve according to nonclassical equations of motion. Until very recently these schemes have been limited to conservative systems. In this paper, we present our methodology for including the effects of a thermal environment into the hydrodynamic formulation of quantum dynamics. We derive hydrodynamic equations of motion from the Caldeira-Leggett master equation for the reduced density matrix and give a brief overview of our computational scheme that incorporates an adaptive Lagrangian mesh. Our applications focus upon the dissipative dynamics of open unbounded quantum systems. Using both the Wigner phase space representation and the linear entropy, we probe the breakdown of the Markov approximation of the bath dynamics at low temperatures. We suggest a criteria for rationalizing the validity of the Markov approximation in open unbound systems and discuss decoherence, energy relaxation, and quantum/classical correspondence in the context of the Bohmian paths.